USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 107 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 MET CE :methyl -162:sc= -0.0321 (180deg=-0.43) USER MOD Single : A 1 MET N :NH3+ -170:sc= -0.387 (180deg=-1.03!) USER MOD Single : A 5 GLN : amide:sc= 1.16 K(o=1.2,f=-0.029) USER MOD Single : A 8 TYR OH : rot 144:sc= 1.35 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 154:sc= -0.0269 (180deg=-1.45) USER MOD Single : A 15 ASN : amide:sc= 1.09 K(o=1.1,f=-0.028) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 3.501 1.767 -7.672 1.00 0.00 N ATOM 2 CA MET A 1 2.320 2.191 -6.841 1.00 0.00 C ATOM 3 C MET A 1 2.508 1.941 -5.341 1.00 0.00 C ATOM 4 O MET A 1 1.593 2.085 -4.532 1.00 0.00 O ATOM 5 CB MET A 1 1.046 1.490 -7.398 1.00 0.00 C ATOM 6 CG MET A 1 0.750 1.801 -8.882 1.00 0.00 C ATOM 7 SD MET A 1 -0.792 1.061 -9.497 1.00 0.00 S ATOM 8 CE MET A 1 -0.225 -0.666 -9.475 1.00 0.00 C ATOM 0 H1 MET A 1 3.383 2.114 -8.645 1.00 0.00 H new ATOM 0 H2 MET A 1 4.372 2.164 -7.266 1.00 0.00 H new ATOM 0 H3 MET A 1 3.565 0.729 -7.680 1.00 0.00 H new ATOM 0 HA MET A 1 2.212 3.272 -6.924 1.00 0.00 H new ATOM 0 HB2 MET A 1 1.157 0.412 -7.279 1.00 0.00 H new ATOM 0 HB3 MET A 1 0.188 1.790 -6.797 1.00 0.00 H new ATOM 0 HG2 MET A 1 0.700 2.882 -9.013 1.00 0.00 H new ATOM 0 HG3 MET A 1 1.581 1.444 -9.491 1.00 0.00 H new ATOM 0 HE1 MET A 1 -0.878 -1.271 -10.103 1.00 0.00 H new ATOM 0 HE2 MET A 1 0.795 -0.719 -9.855 1.00 0.00 H new ATOM 0 HE3 MET A 1 -0.252 -1.045 -8.453 1.00 0.00 H new ATOM 20 N GLU A 2 3.737 1.523 -4.968 1.00 0.00 N ATOM 21 CA GLU A 2 4.282 1.147 -3.687 1.00 0.00 C ATOM 22 C GLU A 2 5.083 2.283 -3.036 1.00 0.00 C ATOM 23 O GLU A 2 5.430 2.264 -1.856 1.00 0.00 O ATOM 24 CB GLU A 2 5.171 -0.112 -3.963 1.00 0.00 C ATOM 25 CG GLU A 2 4.488 -1.273 -4.777 1.00 0.00 C ATOM 26 CD GLU A 2 4.147 -0.961 -6.238 1.00 0.00 C ATOM 27 OE1 GLU A 2 4.988 -0.332 -6.931 1.00 0.00 O ATOM 28 OE2 GLU A 2 2.983 -1.148 -6.659 1.00 0.00 O ATOM 0 H GLU A 2 4.460 1.437 -5.682 1.00 0.00 H new ATOM 0 HA GLU A 2 3.488 0.928 -2.973 1.00 0.00 H new ATOM 0 HB2 GLU A 2 6.062 0.208 -4.503 1.00 0.00 H new ATOM 0 HB3 GLU A 2 5.505 -0.513 -3.006 1.00 0.00 H new ATOM 0 HG2 GLU A 2 5.147 -2.141 -4.756 1.00 0.00 H new ATOM 0 HG3 GLU A 2 3.570 -1.558 -4.264 1.00 0.00 H new ATOM 35 N GLU A 3 5.403 3.315 -3.843 1.00 0.00 N ATOM 36 CA GLU A 3 6.146 4.536 -3.566 1.00 0.00 C ATOM 37 C GLU A 3 5.465 5.585 -2.653 1.00 0.00 C ATOM 38 O GLU A 3 4.285 5.910 -2.756 1.00 0.00 O ATOM 39 CB GLU A 3 6.615 5.174 -4.918 1.00 0.00 C ATOM 40 CG GLU A 3 5.508 5.542 -5.963 1.00 0.00 C ATOM 41 CD GLU A 3 4.977 4.390 -6.800 1.00 0.00 C ATOM 42 OE1 GLU A 3 5.420 3.230 -6.614 1.00 0.00 O ATOM 43 OE2 GLU A 3 4.060 4.587 -7.634 1.00 0.00 O ATOM 0 H GLU A 3 5.105 3.298 -4.818 1.00 0.00 H new ATOM 0 HA GLU A 3 6.995 4.215 -2.962 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.175 6.080 -4.687 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.311 4.483 -5.393 1.00 0.00 H new ATOM 0 HG2 GLU A 3 4.671 5.996 -5.432 1.00 0.00 H new ATOM 0 HG3 GLU A 3 5.908 6.300 -6.636 1.00 0.00 H new ATOM 50 N LEU A 4 6.243 6.146 -1.698 1.00 0.00 N ATOM 51 CA LEU A 4 5.835 7.143 -0.726 1.00 0.00 C ATOM 52 C LEU A 4 6.097 8.590 -1.182 1.00 0.00 C ATOM 53 O LEU A 4 7.118 8.904 -1.791 1.00 0.00 O ATOM 54 CB LEU A 4 6.663 6.841 0.549 1.00 0.00 C ATOM 55 CG LEU A 4 6.203 7.541 1.836 1.00 0.00 C ATOM 56 CD1 LEU A 4 5.043 6.791 2.496 1.00 0.00 C ATOM 57 CD2 LEU A 4 7.385 7.646 2.794 1.00 0.00 C ATOM 0 H LEU A 4 7.225 5.889 -1.594 1.00 0.00 H new ATOM 0 HA LEU A 4 4.758 7.080 -0.569 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.649 5.765 0.720 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.699 7.120 0.359 1.00 0.00 H new ATOM 0 HG LEU A 4 5.843 8.538 1.584 1.00 0.00 H new ATOM 0 HD11 LEU A 4 4.742 7.313 3.404 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.200 6.746 1.807 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.360 5.779 2.748 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.067 8.142 3.711 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.752 6.647 3.030 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.182 8.224 2.326 1.00 0.00 H new ATOM 69 N GLN A 5 5.172 9.510 -0.859 1.00 0.00 N ATOM 70 CA GLN A 5 5.235 10.945 -1.164 1.00 0.00 C ATOM 71 C GLN A 5 5.099 11.747 0.134 1.00 0.00 C ATOM 72 O GLN A 5 5.451 12.918 0.257 1.00 0.00 O ATOM 73 CB GLN A 5 4.144 11.365 -2.198 1.00 0.00 C ATOM 74 CG GLN A 5 2.675 10.974 -1.860 1.00 0.00 C ATOM 75 CD GLN A 5 2.277 9.620 -2.455 1.00 0.00 C ATOM 76 OE1 GLN A 5 2.110 9.507 -3.670 1.00 0.00 O ATOM 77 NE2 GLN A 5 2.114 8.582 -1.617 1.00 0.00 N ATOM 0 H GLN A 5 4.322 9.259 -0.355 1.00 0.00 H new ATOM 0 HA GLN A 5 6.201 11.160 -1.621 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.189 12.447 -2.320 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.401 10.925 -3.162 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.551 10.942 -0.778 1.00 0.00 H new ATOM 0 HG3 GLN A 5 2.002 11.744 -2.236 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.260 8.707 -0.615 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.845 7.669 -1.983 1.00 0.00 H new ATOM 86 N ASP A 6 4.524 11.065 1.130 1.00 0.00 N ATOM 87 CA ASP A 6 4.146 11.348 2.490 1.00 0.00 C ATOM 88 C ASP A 6 5.296 11.558 3.485 1.00 0.00 C ATOM 89 O ASP A 6 6.089 10.657 3.757 1.00 0.00 O ATOM 90 CB ASP A 6 3.272 10.132 2.953 1.00 0.00 C ATOM 91 CG ASP A 6 2.435 9.573 1.809 1.00 0.00 C ATOM 92 OD1 ASP A 6 3.033 8.861 0.953 1.00 0.00 O ATOM 93 OD2 ASP A 6 1.238 9.903 1.717 1.00 0.00 O ATOM 0 H ASP A 6 4.268 10.097 0.933 1.00 0.00 H new ATOM 0 HA ASP A 6 3.626 12.306 2.491 1.00 0.00 H new ATOM 0 HB2 ASP A 6 3.919 9.348 3.348 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.616 10.444 3.766 1.00 0.00 H new ATOM 98 N ASP A 7 5.413 12.766 4.088 1.00 0.00 N ATOM 99 CA ASP A 7 6.428 13.160 5.071 1.00 0.00 C ATOM 100 C ASP A 7 6.218 12.487 6.461 1.00 0.00 C ATOM 101 O ASP A 7 5.559 12.993 7.368 1.00 0.00 O ATOM 102 CB ASP A 7 6.427 14.717 5.100 1.00 0.00 C ATOM 103 CG ASP A 7 7.784 15.312 5.437 1.00 0.00 C ATOM 104 OD1 ASP A 7 8.732 14.533 5.699 1.00 0.00 O ATOM 105 OD2 ASP A 7 7.875 16.563 5.391 1.00 0.00 O ATOM 0 H ASP A 7 4.763 13.525 3.885 1.00 0.00 H new ATOM 0 HA ASP A 7 7.417 12.802 4.784 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.105 15.092 4.128 1.00 0.00 H new ATOM 0 HB3 ASP A 7 5.696 15.060 5.832 1.00 0.00 H new ATOM 110 N TYR A 8 6.750 11.250 6.611 1.00 0.00 N ATOM 111 CA TYR A 8 6.613 10.449 7.824 1.00 0.00 C ATOM 112 C TYR A 8 7.889 9.711 8.273 1.00 0.00 C ATOM 113 O TYR A 8 8.402 9.898 9.368 1.00 0.00 O ATOM 114 CB TYR A 8 5.286 9.571 7.770 1.00 0.00 C ATOM 115 CG TYR A 8 5.511 8.124 7.435 1.00 0.00 C ATOM 116 CD1 TYR A 8 5.678 7.669 6.122 1.00 0.00 C ATOM 117 CD2 TYR A 8 5.617 7.216 8.495 1.00 0.00 C ATOM 118 CE1 TYR A 8 5.956 6.318 5.895 1.00 0.00 C ATOM 119 CE2 TYR A 8 5.893 5.871 8.259 1.00 0.00 C ATOM 120 CZ TYR A 8 6.065 5.415 6.953 1.00 0.00 C ATOM 121 OH TYR A 8 6.399 4.079 6.682 1.00 0.00 O ATOM 0 H TYR A 8 7.289 10.787 5.879 1.00 0.00 H new ATOM 0 HA TYR A 8 6.485 11.145 8.653 1.00 0.00 H new ATOM 0 HB2 TYR A 8 4.784 9.634 8.736 1.00 0.00 H new ATOM 0 HB3 TYR A 8 4.610 10.001 7.031 1.00 0.00 H new ATOM 0 HD1 TYR A 8 5.593 8.355 5.292 1.00 0.00 H new ATOM 0 HD2 TYR A 8 5.483 7.563 9.509 1.00 0.00 H new ATOM 0 HE1 TYR A 8 6.089 5.967 4.882 1.00 0.00 H new ATOM 0 HE2 TYR A 8 5.974 5.182 9.087 1.00 0.00 H new ATOM 0 HH TYR A 8 6.972 3.733 7.398 1.00 0.00 H new ATOM 131 N GLU A 9 8.355 8.783 7.410 1.00 0.00 N ATOM 132 CA GLU A 9 9.470 7.826 7.461 1.00 0.00 C ATOM 133 C GLU A 9 9.822 7.138 8.787 1.00 0.00 C ATOM 134 O GLU A 9 10.810 7.407 9.464 1.00 0.00 O ATOM 135 CB GLU A 9 10.591 8.151 6.482 1.00 0.00 C ATOM 136 CG GLU A 9 10.020 8.123 5.040 1.00 0.00 C ATOM 137 CD GLU A 9 11.105 8.047 3.976 1.00 0.00 C ATOM 138 OE1 GLU A 9 11.950 8.971 3.923 1.00 0.00 O ATOM 139 OE2 GLU A 9 11.076 7.050 3.211 1.00 0.00 O ATOM 0 H GLU A 9 7.872 8.677 6.518 1.00 0.00 H new ATOM 0 HA GLU A 9 9.020 6.920 7.055 1.00 0.00 H new ATOM 0 HB2 GLU A 9 11.012 9.132 6.702 1.00 0.00 H new ATOM 0 HB3 GLU A 9 11.400 7.428 6.581 1.00 0.00 H new ATOM 0 HG2 GLU A 9 9.354 7.267 4.935 1.00 0.00 H new ATOM 0 HG3 GLU A 9 9.418 9.017 4.875 1.00 0.00 H new ATOM 146 N ASP A 10 8.911 6.203 9.143 1.00 0.00 N ATOM 147 CA ASP A 10 8.808 5.309 10.291 1.00 0.00 C ATOM 148 C ASP A 10 8.623 5.939 11.678 1.00 0.00 C ATOM 149 O ASP A 10 8.702 5.301 12.729 1.00 0.00 O ATOM 150 CB ASP A 10 9.767 4.102 10.146 1.00 0.00 C ATOM 151 CG ASP A 10 9.389 3.312 8.898 1.00 0.00 C ATOM 152 OD1 ASP A 10 8.244 3.499 8.393 1.00 0.00 O ATOM 153 OD2 ASP A 10 10.231 2.509 8.438 1.00 0.00 O ATOM 0 H ASP A 10 8.114 6.046 8.525 1.00 0.00 H new ATOM 0 HA ASP A 10 7.807 4.880 10.250 1.00 0.00 H new ATOM 0 HB2 ASP A 10 10.798 4.448 10.074 1.00 0.00 H new ATOM 0 HB3 ASP A 10 9.705 3.464 11.028 1.00 0.00 H new ATOM 158 N MET A 11 8.287 7.253 11.711 1.00 0.00 N ATOM 159 CA MET A 11 8.030 8.053 12.919 1.00 0.00 C ATOM 160 C MET A 11 6.577 7.943 13.415 1.00 0.00 C ATOM 161 O MET A 11 5.848 8.916 13.569 1.00 0.00 O ATOM 162 CB MET A 11 8.430 9.538 12.689 1.00 0.00 C ATOM 163 CG MET A 11 9.909 9.721 12.288 1.00 0.00 C ATOM 164 SD MET A 11 11.099 9.195 13.557 1.00 0.00 S ATOM 165 CE MET A 11 12.507 9.293 12.417 1.00 0.00 C ATOM 0 H MET A 11 8.185 7.800 10.856 1.00 0.00 H new ATOM 0 HA MET A 11 8.656 7.638 13.709 1.00 0.00 H new ATOM 0 HB2 MET A 11 7.795 9.961 11.910 1.00 0.00 H new ATOM 0 HB3 MET A 11 8.236 10.104 13.600 1.00 0.00 H new ATOM 0 HG2 MET A 11 10.098 9.158 11.374 1.00 0.00 H new ATOM 0 HG3 MET A 11 10.083 10.772 12.057 1.00 0.00 H new ATOM 0 HE1 MET A 11 13.420 9.012 12.942 1.00 0.00 H new ATOM 0 HE2 MET A 11 12.345 8.614 11.580 1.00 0.00 H new ATOM 0 HE3 MET A 11 12.602 10.313 12.043 1.00 0.00 H new ATOM 175 N MET A 12 6.139 6.689 13.656 1.00 0.00 N ATOM 176 CA MET A 12 4.833 6.251 14.108 1.00 0.00 C ATOM 177 C MET A 12 4.869 5.671 15.529 1.00 0.00 C ATOM 178 O MET A 12 3.933 5.806 16.311 1.00 0.00 O ATOM 179 CB MET A 12 4.267 5.214 13.090 1.00 0.00 C ATOM 180 CG MET A 12 3.976 5.813 11.695 1.00 0.00 C ATOM 181 SD MET A 12 2.408 6.726 11.625 1.00 0.00 S ATOM 182 CE MET A 12 2.466 7.034 9.838 1.00 0.00 C ATOM 0 H MET A 12 6.763 5.894 13.521 1.00 0.00 H new ATOM 0 HA MET A 12 4.175 7.119 14.154 1.00 0.00 H new ATOM 0 HB2 MET A 12 4.979 4.396 12.984 1.00 0.00 H new ATOM 0 HB3 MET A 12 3.348 4.787 13.492 1.00 0.00 H new ATOM 0 HG2 MET A 12 4.791 6.481 11.416 1.00 0.00 H new ATOM 0 HG3 MET A 12 3.955 5.010 10.958 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.453 7.162 9.458 1.00 0.00 H new ATOM 0 HE2 MET A 12 3.043 7.938 9.643 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.937 6.188 9.338 1.00 0.00 H new ATOM 192 N GLU A 13 5.977 4.993 15.897 1.00 0.00 N ATOM 193 CA GLU A 13 6.185 4.373 17.200 1.00 0.00 C ATOM 194 C GLU A 13 7.613 4.663 17.654 1.00 0.00 C ATOM 195 O GLU A 13 8.562 4.613 16.873 1.00 0.00 O ATOM 196 CB GLU A 13 5.920 2.850 17.119 1.00 0.00 C ATOM 197 CG GLU A 13 5.994 2.097 18.473 1.00 0.00 C ATOM 198 CD GLU A 13 5.806 0.599 18.271 1.00 0.00 C ATOM 199 OE1 GLU A 13 6.628 0.020 17.515 1.00 0.00 O ATOM 200 OE2 GLU A 13 4.863 0.038 18.876 1.00 0.00 O ATOM 0 H GLU A 13 6.769 4.865 15.268 1.00 0.00 H new ATOM 0 HA GLU A 13 5.487 4.787 17.928 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.932 2.691 16.686 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.643 2.407 16.434 1.00 0.00 H new ATOM 0 HG2 GLU A 13 6.957 2.286 18.947 1.00 0.00 H new ATOM 0 HG3 GLU A 13 5.226 2.477 19.148 1.00 0.00 H new ATOM 207 N GLU A 14 7.832 4.990 18.948 1.00 0.00 N ATOM 208 CA GLU A 14 9.143 5.307 19.519 1.00 0.00 C ATOM 209 C GLU A 14 10.034 4.115 19.928 1.00 0.00 C ATOM 210 O GLU A 14 10.174 3.739 21.089 1.00 0.00 O ATOM 211 CB GLU A 14 8.980 6.349 20.631 1.00 0.00 C ATOM 212 CG GLU A 14 10.281 7.100 21.023 1.00 0.00 C ATOM 213 CD GLU A 14 10.021 8.256 21.987 1.00 0.00 C ATOM 214 OE1 GLU A 14 8.834 8.503 22.319 1.00 0.00 O ATOM 215 OE2 GLU A 14 11.024 8.906 22.376 1.00 0.00 O ATOM 0 H GLU A 14 7.078 5.039 19.633 1.00 0.00 H new ATOM 0 HA GLU A 14 9.723 5.729 18.698 1.00 0.00 H new ATOM 0 HB2 GLU A 14 8.237 7.081 20.316 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.583 5.853 21.517 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.978 6.398 21.482 1.00 0.00 H new ATOM 0 HG3 GLU A 14 10.761 7.483 20.122 1.00 0.00 H new ATOM 222 N ASN A 15 10.692 3.468 18.944 1.00 0.00 N ATOM 223 CA ASN A 15 11.588 2.331 19.166 1.00 0.00 C ATOM 224 C ASN A 15 13.049 2.798 19.501 1.00 0.00 C ATOM 225 O ASN A 15 13.984 2.673 18.712 1.00 0.00 O ATOM 226 CB ASN A 15 11.605 1.394 17.928 1.00 0.00 C ATOM 227 CG ASN A 15 10.427 0.428 17.985 1.00 0.00 C ATOM 228 OD1 ASN A 15 10.592 -0.681 18.491 1.00 0.00 O ATOM 229 ND2 ASN A 15 9.254 0.842 17.472 1.00 0.00 N ATOM 0 H ASN A 15 10.610 3.730 17.962 1.00 0.00 H new ATOM 0 HA ASN A 15 11.203 1.782 20.025 1.00 0.00 H new ATOM 0 HB2 ASN A 15 11.556 1.986 17.014 1.00 0.00 H new ATOM 0 HB3 ASN A 15 12.541 0.837 17.897 1.00 0.00 H new ATOM 0 HD21 ASN A 15 8.443 0.224 17.491 1.00 0.00 H new ATOM 0 HD22 ASN A 15 9.176 1.774 17.065 1.00 0.00 H new HETATM 236 N NH2 A 16 13.248 3.373 20.710 1.00 0.00 N TER 239 NH2 A 16